2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(4-propanoylphenyl)acetamide

C23H27N5O2S — CID 62705159

IUPAC2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(4-propanoylphenyl)acetamide
SMILESCCC(=O)c1ccc(N(C)C(=O)CSc2nnc(CNc3ccccc3)n2CC)cc1
InChIInChI=1S/C23H27N5O2S/c1-4-20(29)17-11-13-19(14-12-17)27(3)22(30)16-31-23-26-25-21(28(23)5-2)15-24-18-9-7-6-8-10-18/h6-14,24H,4-5,15-16H2,1-3H3
InChIKeyCKIITEBNXSZOPN-UHFFFAOYSA-N
MW437.57 g/mol
LogP4.26
Rot. Bonds10

About 2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(4-propanoylphenyl)acetamide

2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(4-propanoylphenyl)acetamide (PubChem CID 62705159) has the molecular formula C23H27N5O2S and a molecular weight of 437.57 g/mol. Its IUPAC name is 2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(4-propanoylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(4-propanoylphenyl)acetamide
PubChem CID62705159
Molecular FormulaC23H27N5O2S
Molecular Weight437.57 g/mol
Exact Mass437.19
IUPAC Name2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(4-propanoylphenyl)acetamide
SMILESCCC(=O)c1ccc(N(C)C(=O)CSc2nnc(CNc3ccccc3)n2CC)cc1
InChIInChI=1S/C23H27N5O2S/c1-4-20(29)17-11-13-19(14-12-17)27(3)22(30)16-31-23-26-25-21(28(23)5-2)15-24-18-9-7-6-8-10-18/h6-14,24H,4-5,15-16H2,1-3H3
InChIKeyCKIITEBNXSZOPN-UHFFFAOYSA-N
XLogP4.26
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(4-propanoylphenyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(4-propanoylphenyl)acetamide?
The IUPAC name of 2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(4-propanoylphenyl)acetamide (CID 62705159) is 2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(4-propanoylphenyl)acetamide.
What is the SMILES notation for 2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(4-propanoylphenyl)acetamide?
The canonical SMILES for 2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(4-propanoylphenyl)acetamide is CCC(=O)c1ccc(N(C)C(=O)CSc2nnc(CNc3ccccc3)n2CC)cc1.
What is the InChIKey of 2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(4-propanoylphenyl)acetamide?
The InChIKey is CKIITEBNXSZOPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2S/c1-4-20(29)17-11-13-19(14-12-17)27(3)22(30)16-31-23-26-25-21(28(23)5-2)15-24-18-9-7-6-8-10-18/h6-14,24H,4-5,15-16H2,1-3H3.
What are the key properties of 2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(4-propanoylphenyl)acetamide?
2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(4-propanoylphenyl)acetamide has a molecular weight of 437.57 g/mol, XLogP of 4.26, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(4-propanoylphenyl)acetamide is sourced from PubChem (CID 62705159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).